S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate

C24H18F3N3O4S — CID 86712176

IUPACS-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)c1
InChIInChI=1S/C24H18F3N3O4S/c1-15(31)35-14-17-4-2-3-16(11-17)12-30-13-19(7-10-21(30)32)23-28-22(29-34-23)18-5-8-20(9-6-18)33-24(25,26)27/h2-11,13H,12,14H2,1H3
InChIKeyVRGRCSJYYMXYEX-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.29
Rot. Bonds7

About S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate

S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate (PubChem CID 86712176) has the molecular formula C24H18F3N3O4S and a molecular weight of 501.49 g/mol. Its IUPAC name is S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate
PubChem CID86712176
Molecular FormulaC24H18F3N3O4S
Molecular Weight501.49 g/mol
Exact Mass501.10
IUPAC NameS-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1cccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)c1
InChIInChI=1S/C24H18F3N3O4S/c1-15(31)35-14-17-4-2-3-16(11-17)12-30-13-19(7-10-21(30)32)23-28-22(29-34-23)18-5-8-20(9-6-18)33-24(25,26)27/h2-11,13H,12,14H2,1H3
InChIKeyVRGRCSJYYMXYEX-UHFFFAOYSA-N
XLogP5.29
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712164
1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 86712188
N,N-dimethyl-4-[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]piperidine-1-sulfonamide
CID 73332415
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 73331792
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73332715
1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]-5-[5-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73331650
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(methylaminosulfanyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 144580615
1-[[3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]pyridin-2-one
CID 90001318
1-[[3-(2-methoxyethoxy)phenyl]methyl]-5-[5-[4-(2-methoxyethylsulfonyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 73331081
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
5-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-1-[[3-(2-methoxyethoxy)phenyl]methyl]pyridin-2-one
CID 73331369
2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid
CID 67481691

Frequently Asked Questions

What is the IUPAC name of S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate (CID 86712176) is S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate is CC(=O)SCc1cccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)c1.
What is the InChIKey of S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate?
The InChIKey is VRGRCSJYYMXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4S/c1-15(31)35-14-17-4-2-3-16(11-17)12-30-13-19(7-10-21(30)32)23-28-22(29-34-23)18-5-8-20(9-6-18)33-24(25,26)27/h2-11,13H,12,14H2,1H3.
What are the key properties of S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate?
S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate has a molecular weight of 501.49 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-[[2-oxo-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyridinyl]methyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 86712176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).